CID 16078044

Acetamide, 2-[[1-[2-chloro-3-bromo-5-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]-n-[2-chloro-4-[3-methyl-3-[[2-[(1-oxido-4-pyridinyl)amino]acetyl]amino]-1-butynyl]phenyl]-

Structural Information

Molecular Formula
C31H31BrCl2N8O3S
SMILES
CC(C)(C)C1=CC(=C(C(=C1)Br)Cl)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C#CC(C)(C)NC(=O)CN=C4C=CN(C=C4)O)Cl
InChI
InChI=1S/C31H31BrCl2N8O3S/c1-30(2,3)20-15-22(32)28(34)25(16-20)42-29(38-39-40-42)46-18-27(44)36-24-7-6-19(14-23(24)33)8-11-31(4,5)37-26(43)17-35-21-9-12-41(45)13-10-21/h6-7,9-10,12-16,45H,17-18H2,1-5H3,(H,36,44)(H,37,43)
InChIKey
SHJHJOQEWMSKTB-UHFFFAOYSA-N
Compound name
N-[4-[4-[[2-[1-(3-bromo-5-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]-2-methylbut-3-yn-2-yl]-2-[(1-hydroxypyridin-4-ylidene)amino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

744.08 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.08728 251.1
[M+Na]+ 767.06922 260.2
[M-H]- 743.07272 254.7
[M+NH4]+ 762.11382 248.6
[M+K]+ 783.04316 245.2
[M+H-H2O]+ 727.07726 239.7
[M+HCOO]- 789.07820 247.7
[M+CH3COO]- 803.09385 272.0
[M+Na-2H]- 765.05467 248.8
[M]+ 744.07945 266.9
[M]- 744.08055 266.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.